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NCID-ZINC03872412

 MMsINC code: MMs02381474
Type: Neutral
Formula: C20H34O4
SMILES:   O1C(C(C\C(=C/C(C(=O)C(C(O)C(CC)C)C)C)\C)C)C(C)C1=O
InChI:   InChI=1/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3/b11-9-/t12-,13-,14+,15+,16-,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.488 g/mol  logS: -3.20853  SlogP: 3.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155412  Sterimol/B1: 3.18268  Sterimol/B2: 5.0837  Sterimol/B3: 5.30075
  Sterimol/B4: 6.45721  Sterimol/L: 15.4165 
 
 Surface and Volume Properties
  Accessible surface: 610.541  Positive charged surface: 362.727  Negative charged surface: 212.83  Volume: 360.625
  Hydrophobic surface: 387.631  Hydrophilic surface: 222.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.